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@ARTICLE{Akola:151456,
      author       = {Akola, J. and Kohara, S. and Ohara, K. and Fujiwara, A. and
                      Watanabe, Y. and Masuno, A. and Usuki, T. and Kubo, T. and
                      Nakahira, A. and Nitta, K. and Uruga, T. and Weber, J. K. R.
                      and Benmore, C. J.},
      title        = {{N}etwork topology for the formation of solvated electrons
                      in binary {C}a{O}-{A}l$_{2}${O}$_{3}$ composition glasses},
      journal      = {Proceedings of the National Academy of Sciences of the
                      United States of America},
      volume       = {110},
      number       = {25},
      issn         = {1091-6490},
      address      = {Washington, DC},
      publisher    = {Academy},
      reportid     = {FZJ-2014-01402},
      pages        = {10129 - 10134},
      year         = {2013},
      abstract     = {Glass formation in the CaO–Al2O3 system represents an
                      important phenomenon because it does not contain typical
                      network-forming cations. We have produced structural models
                      of CaO–Al2O3 glasses using combined density functional
                      theory–reverse Monte Carlo simulations and obtained
                      structures that reproduce experiments (X-ray and neutron
                      diffraction, extended X-ray absorption fine structure) and
                      result in cohesive energies close to the crystalline ground
                      states. The O–Ca and O–Al coordination numbers are
                      similar in the eutectic 64 mol $\%$ CaO (64CaO) glass
                      [comparable to 12CaO·7Al2O3 (C12A7)], and the glass
                      structure comprises a topologically disordered cage network
                      with large-sized rings. This topologically disordered
                      network is the signature of the high glass-forming ability
                      of 64CaO glass and high viscosity in the melt. Analysis of
                      the electronic structure reveals that the atomic charges for
                      Al are comparable to those for Ca, and the bond strength of
                      Al–O is stronger than that of Ca–O, indicating that
                      oxygen is more weakly bound by cations in CaO-rich glass.
                      The analysis shows that the lowest unoccupied molecular
                      orbitals occurs in cavity sites, suggesting that the C12A7
                      electride glass [Kim SW, Shimoyama T, Hosono H (2011)
                      Science 333(6038):71–74] synthesized from a strongly
                      reduced high-temperature melt can host solvated electrons
                      and bipolarons. Calculations of 64CaO glass structures with
                      few subtracted oxygen atoms (additional electrons) confirm
                      this observation. The comparable atomic charges and
                      coordination of the cations promote more efficient elemental
                      mixing, and this is the origin of the extended cage
                      structure and hosted solvated (trapped) electrons in the
                      C12A7 glass.},
      cin          = {PGI-1 / IAS-1},
      ddc          = {000},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406},
      pnm          = {422 - Spin-based and quantum information (POF2-422)},
      pid          = {G:(DE-HGF)POF2-422},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000321500200033},
      pubmed       = {pmid:23723350},
      doi          = {10.1073/pnas.1300908110},
      url          = {https://juser.fz-juelich.de/record/151456},
}